GENERAL INFO

Title: /pentacene-TTF dicat_Pn-TTF-OH-CN-trans_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521795
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sarfraz, Iqra
Formula: C29H15NOS4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2834.39663169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7217 0.0019 -3.3020 5.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9509 -124.8007 -205.5813 0.0294 -15.0348 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2834.39663169 Eh
Zero-point correction 0.358229 Eh
Thermal correction to Energy 0.386220 Eh
Thermal correction to Enthalpy 0.387164 Eh
Thermal correction to Gibbs Free Energy 0.296500 Eh
Sum of electronic and zero-point Energies -2834.038403 Eh
Sum of electronic and thermal Energies -2834.010412 Eh
Sum of electronic and thermal Enthalpies -2834.009468 Eh
Sum of electronic and thermal Free Energies -2834.100132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7217 0.0019 -3.3020 5.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9509 -124.8007 -205.5813 0.0294 -15.0348 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2836.28123295 Eh

Energy Value Units
HF -2836.281233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9443 0.0019 -3.2978 5.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8395 -122.1845 -202.9063 0.0299 -16.2231 0.0003

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